N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

C23H37F3N4O3 — CID 135141022

About N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide

N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 135141022) has the molecular formula C23H37F3N4O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
• PubChem CID: 135141022
• Molecular Formula: C23H37F3N4O3
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.28
• IUPAC Name: N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
• SMILES: CCOCCN(C)CCN(C)C1(CN(C(=O)CC)c2cccc(C(F)(F)F)n2)CCOCC1
• InChI: InChI=1S/C23H37F3N4O3/c1-5-21(31)30(20-9-7-8-19(27-20)23(24,25)26)18-22(10-15-33-16-11-22)29(4)13-12-28(3)14-17-32-6-2/h7-9H,5-6,10-18H2,1-4H3
• InChIKey: AIDQRJBARLSXQG-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 58.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?

The IUPAC name of N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide (CID 135141022) is N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide.

What is the SMILES notation for N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?

The canonical SMILES for N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is CCOCCN(C)CCN(C)C1(CN(C(=O)CC)c2cccc(C(F)(F)F)n2)CCOCC1.

What is the InChIKey of N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?

The InChIKey is AIDQRJBARLSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N4O3/c1-5-21(31)30(20-9-7-8-19(27-20)23(24,25)26)18-22(10-15-33-16-11-22)29(4)13-12-28(3)14-17-32-6-2/h7-9H,5-6,10-18H2,1-4H3.

What are the key properties of N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide?

N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 474.57 g/mol, XLogP of 3.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[2-ethoxyethyl(methyl)amino]ethyl-methylamino]oxan-4-yl]methyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 135141022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).